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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000476
loop_
_publ_author_name
'Leblanc, M'
'Pannetier, J'
'Ferey, G'
'de Pape, R'
_publ_section_title
;
Single crystal refinement of the structure of rhombohedral Fe F3
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              107
_journal_page_last               114
_journal_volume                  22
_journal_year                    1985
_chemical_formula_structural     'Fe F3'
_chemical_formula_sum            'F3 Fe'
_chemical_name_systematic        'Iron trifluoride'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_cell_angle_alpha                57.94(2)
_cell_angle_beta                 57.94(2)
_cell_angle_gamma                57.94(2)
_cell_formula_units_Z            2
_cell_length_a                   5.362(1)
_cell_length_b                   5.362(1)
_cell_length_c                   5.362(1)
_cell_volume                     103.9
_exptl_crystal_density_meas      3.6(5)
_refine_ls_R_factor_all          0.015
_cod_original_sg_symbol_H-M      'R -3 c R'
_cod_database_code               1000476
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2+z,1/2+y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2-z,1/2-y
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Fe1 0.0056(1) -0.0020(1) -0.002 0.0056 -0.002 0.0056
F1 0.0112(2) -0.0079(1) -0.0029(1) 0.0112 -0.0029 0.0112
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Fe1 Fe3+ 2 b 0. 0. 0. 1. 0 d
F1 F1- 6 e -0.1607(1) 0.6607(1) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
F1- -1.000